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PUBCHEM-ZINC06040014

 MMsINC code: MMs03508630
Type: Neutral
Formula: C22H42N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)CCCCC)C)CCCCC
InChI:   InChI=1/C22H42N2O2/c1-6-8-10-12-19(25)23-17-22(5)15-18(14-21(3,4)16-22)24-20(26)13-11-9-7-2/h18H,6-17H2,1-5H3,(H,23,25)(H,24,26)/t18-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=45.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.59 g/mol  logS: -5.70972  SlogP: 4.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400127  Sterimol/B1: 2.90911  Sterimol/B2: 3.57944  Sterimol/B3: 3.7341
  Sterimol/B4: 11.0033  Sterimol/L: 21.9524 
 
 Surface and Volume Properties
  Accessible surface: 748.569  Positive charged surface: 584.858  Negative charged surface: 163.711  Volume: 412.625
  Hydrophobic surface: 584.872  Hydrophilic surface: 163.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.